Details of the Drug

General Information of Drug (ID: DMWCXM4)

Drug Name

1-amino-2-phenoxyanthracene-9,10-dione

Synonyms

1-amino-2-phenoxyanthracene-9,10-dione; CHEMBL601856; AC1MDASQ; 1-Amino-2-phenoxy-anthraquinone; MolPort-001-914-416; ZINC3878658; BDBM50306773; AKOS000668569; MCULE-3398092458; BAS 00096273

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

315.3

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H13NO3
IUPAC Name: 1-amino-2-phenoxyanthracene-9,10-dione
Canonical SMILES: C1=CC=C(C=C1)OC2=C(C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)N
InChI: InChI=1S/C20H13NO3/c21-18-16(24-12-6-2-1-3-7-12)11-10-15-17(18)20(23)14-9-5-4-8-13(14)19(15)22/h1-11H,21H2
InChIKey: LTBODPBDLZJCLH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2833773
TTD ID: D05OUG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. J Med Chem. 2010 Feb 25;53(4):1799-809.